18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

C90H73BN2O2 — CID 176828479

IUPAC18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6oc7ccccc7c6cc5N(c5c(-c6cccc(-c7ccccc7)c6)cc(C(C)(C)C)cc5-c5cccc(-c6ccccc6)c5)c5cc(C(C)(C)C)cc2c53)oc2ccccc24)c(-c2ccccc2)c1
InChIInChI=1S/C90H73BN2O2/c1-88(2,3)64-46-69(58-32-18-12-19-33-58)86(70(47-64)59-34-20-13-21-35-59)92-77-52-73-67-40-22-24-42-81(67)94-83(73)54-75(77)91-76-55-84-74(68-41-23-25-43-82(68)95-84)53-78(76)93(80-51-66(90(7,8)9)50-79(92)85(80)91)87-71(62-38-26-36-60(44-62)56-28-14-10-15-29-56)48-65(89(4,5)6)49-72(87)63-39-27-37-61(45-63)57-30-16-11-17-31-57/h10-55H,1-9H3
InChIKeyMFKHMZPNJSQNHH-UHFFFAOYSA-N
MW1225.40 g/mol
LogP23.46
Rot. Bonds8

About 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (PubChem CID 176828479) has the molecular formula C90H73BN2O2 and a molecular weight of 1225.40 g/mol. Its IUPAC name is 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

Compound Name18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
PubChem CID176828479
Molecular FormulaC90H73BN2O2
Molecular Weight1225.40 g/mol
Exact Mass1224.58
IUPAC Name18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6oc7ccccc7c6cc5N(c5c(-c6cccc(-c7ccccc7)c6)cc(C(C)(C)C)cc5-c5cccc(-c6ccccc6)c5)c5cc(C(C)(C)C)cc2c53)oc2ccccc24)c(-c2ccccc2)c1
InChIInChI=1S/C90H73BN2O2/c1-88(2,3)64-46-69(58-32-18-12-19-33-58)86(70(47-64)59-34-20-13-21-35-59)92-77-52-73-67-40-22-24-42-81(67)94-83(73)54-75(77)91-76-55-84-74(68-41-23-25-43-82(68)95-84)53-78(76)93(80-51-66(90(7,8)9)50-79(92)85(80)91)87-71(62-38-26-36-60(44-62)56-28-14-10-15-29-56)48-65(89(4,5)6)49-72(87)63-39-27-37-61(45-63)57-30-16-11-17-31-57/h10-55H,1-9H3
InChIKeyMFKHMZPNJSQNHH-UHFFFAOYSA-N
XLogP23.46
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.40
LogP ≤ 523.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene with MolForge

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Related Compounds

18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 176828607
15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 168831494
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736873
8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4,11-bis(3-tert-butyl-5-phenylphenyl)-17-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171596342
14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 171596240
5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169283443
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736870
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171596340
25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene
CID 177099420
19-[2,6-bis(3-phenylphenyl)phenyl]-25-tert-butyl-16-dibenzofuran-3-yl-4,9-diphenyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaene
CID 176812128
11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171596305
11-tert-butyl-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177067508

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?
The IUPAC name of 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (CID 176828479) is 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.
What is the SMILES notation for 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?
The canonical SMILES for 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6oc7ccccc7c6cc5N(c5c(-c6cccc(-c7ccccc7)c6)cc(C(C)(C)C)cc5-c5cccc(-c6ccccc6)c5)c5cc(C(C)(C)C)cc2c53)oc2ccccc24)c(-c2ccccc2)c1.
What is the InChIKey of 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?
The InChIKey is MFKHMZPNJSQNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H73BN2O2/c1-88(2,3)64-46-69(58-32-18-12-19-33-58)86(70(47-64)59-34-20-13-21-35-59)92-77-52-73-67-40-22-24-42-81(67)94-83(73)54-75(77)91-76-55-84-74(68-41-23-25-43-82(68)95-84)53-78(76)93(80-51-66(90(7,8)9)50-79(92)85(80)91)87-71(62-38-26-36-60(44-62)56-28-14-10-15-29-56)48-65(89(4,5)6)49-72(87)63-39-27-37-61(45-63)57-30-16-11-17-31-57/h10-55H,1-9H3.
What are the key properties of 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?
18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene has a molecular weight of 1225.40 g/mol, XLogP of 23.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-15-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-21-(4-tert-butyl-2,6-diphenylphenyl)-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 176828479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).